GENERAL INFO
| Title: | /DFT/77PD 77PD_C0032 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504956 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Hail, Mylena |
| Formula: | C20H37N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C7 | 1.459076 |
| N1 | H35 | 1.005384 |
| N1 | C17 | 1.351944 |
| N2 | H36 | 1.019694 |
| N2 | C18 | 1.467823 |
| N2 | H59 | 1.019325 |
| N2 | C8 | 1.527075 |
| C3 | C7 | 1.531353 |
| C3 | H24 | 1.094162 |
| C3 | C5 | 1.523803 |
| C3 | H23 | 1.093774 |
| C4 | C6 | 1.529283 |
| C4 | H26 | 1.090708 |
| C4 | H25 | 1.094615 |
| C4 | C8 | 1.522067 |
| C5 | H27 | 1.095647 |
| C5 | H28 | 1.096255 |
| C5 | C9 | 1.531425 |
| C6 | H30 | 1.093615 |
| C6 | H29 | 1.093246 |
| C6 | C10 | 1.534317 |
| C7 | H31 | 1.092085 |
| C7 | C11 | 1.523297 |
| C8 | C12 | 1.515556 |
| C8 | H32 | 1.089751 |
| C9 | C13 | 1.526552 |
| C9 | H33 | 1.095813 |
| C9 | C14 | 1.525769 |
| C10 | C16 | 1.527718 |
| C10 | C15 | 1.526308 |
| C10 | H34 | 1.096909 |
| C11 | H38 | 1.092944 |
| C11 | H37 | 1.089051 |
| C11 | H39 | 1.089463 |
| C12 | H42 | 1.092131 |
| C12 | H40 | 1.091535 |
| C12 | H41 | 1.088455 |
| C13 | H45 | 1.093988 |
| C13 | H43 | 1.090275 |
| C13 | H44 | 1.090488 |
| C14 | H48 | 1.093616 |
| C14 | H47 | 1.091407 |
| C14 | H46 | 1.090527 |
| C15 | H50 | 1.092429 |
| C15 | H49 | 1.090124 |
| C15 | H51 | 1.091024 |
| C16 | H52 | 1.092650 |
| C16 | H53 | 1.092963 |
| C16 | H54 | 1.090323 |
| C17 | C21 | 1.407120 |
| C17 | C19 | 1.412093 |
| C18 | C22 | 1.381541 |
| C18 | C20 | 1.387150 |
| C19 | H55 | 1.082630 |
| C19 | C20 | 1.373092 |
| C20 | H56 | 1.084362 |
| C21 | C22 | 1.379201 |
| C21 | H57 | 1.078859 |
| C22 | H58 | 1.084570 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80795729372983 | Eh |
| Nuclear Repulsion | 1938.69030667939887 | Eh |
| Electronic Energy | -2832.49827147765109 | Eh |
| One Electron Energy | -5038.92990982687297 | Eh |
| Two Electron Energy | 2206.43163834922188 | Eh |
| Potential Energy | -1783.20312953903067 | Eh |
| Kinetic Energy | 889.39517224530096 | Eh |
| Virial Ratio | 2.00496155723140 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.659067763 | 1.079953384 | 2.739021147 |
| y | -17.246694974 | 19.058539249 | 1.811844275 |
| z | -9.511063093 | 11.172363941 | 1.661300848 |
| μ [Debye] | 9.354692770 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5646.883452872 | -5701.644095590 | -54.760642717 |
| yy | 2161.973732142 | -2251.661076921 | -89.687344779 |
| zz | 1106.512078255 | -1195.666010944 | -89.153932689 |
| xy | -137.378279659 | 142.816855544 | 5.438575885 |
| xz | 463.714340549 | -451.402136636 | 12.312203913 |
| yz | 875.466212948 | -872.418039809 | 3.048173140 |
| 1/3 trace | -77.867307 |
| Anisotropy | 42.105917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80795729 | Eh |
| Dispersion correction | -0.0308048 | Eh |
| Final Single Point Energy | -893.84159559 | Eh |
| Nuclear Repulsion | 1938.69030668 | Eh |
| Zero point vibrational energy | 0.54922601 | Eh |
| Total enthalpy | -893.26538198 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04251226 | Eh |
| Rotational entropy | 0.01667337 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07963868 | Eh |
| Final Gibbs free energy | -893.34502066 | Eh |
Report data
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